PC-Compounds ::= {
{
id {
id cid 70419466
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
17,
81,
17,
53,
147,
53,
6,
7,
11,
54,
8,
13,
17,
9,
12,
55,
10,
15,
56,
10,
57,
58,
59,
60,
14,
61,
62,
16,
63,
64,
18,
65,
66,
16,
67,
68,
19,
69,
70,
71,
72,
20,
73,
74,
21,
75,
76,
22,
77,
78,
23,
79,
80,
24,
82,
83,
25,
84,
85,
26,
86,
87,
27,
88,
89,
28,
90,
91,
29,
92,
93,
30,
94,
95,
31,
96,
97,
32,
98,
99,
33,
100,
101,
34,
102,
103,
35,
104,
105,
36,
106,
107,
37,
108,
109,
38,
110,
111,
39,
112,
113,
114,
115,
116,
117,
118,
119,
41,
42,
120,
121,
43,
122,
123,
44,
124,
125,
45,
126,
127,
46,
128,
129,
47,
130,
131,
48,
132,
133,
49,
134,
135,
50,
136,
137,
51,
138,
139,
52,
140,
141,
53,
142,
143,
144,
145,
146
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 12,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 15,
below 56,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147
},
conformers {
{
x {
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{ 55115, 10, -4 },
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{ 126613, 10, -4 },
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{ 48671, 10, -4 },
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{ 4001, 10, -3 },
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{ 3135, 10, -3 },
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{ 36025, 10, -4 },
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{ 85081, 10, -4 },
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{ 154363, 10, -4 },
{ 146392, 10, -4 },
{ 6845, 10, -3 },
{ 76421, 10, -4 },
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{ 163023, 10, -4 },
{ 6776, 10, -3 },
{ 5979, 10, -3 },
{ 170798, 10, -4 },
{ 173067, 10, -4 },
{ 164598, 10, -4 },
{ 41085, 10, -4 }
},
y {
{ 81289, 10, -4 },
{ 89949, 10, -4 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 103609, 10, -4 },
{ 98609, 10, -4 },
{ 113609, 10, -4 },
{ 103609, 10, -4 },
{ 118609, 10, -4 },
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{ 113818, 10, -4 },
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{ 98609, 10, -4 },
{ 81289, 10, -4 },
{ 103609, 10, -4 },
{ 72629, 10, -4 },
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{ 72629, 10, -4 },
{ 103609, 10, -4 },
{ 63968, 10, -4 },
{ 98609, 10, -4 },
{ 63968, 10, -4 },
{ 103609, 10, -4 },
{ 55308, 10, -4 },
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{ 55308, 10, -4 },
{ 103609, 10, -4 },
{ 46648, 10, -4 },
{ 98609, 10, -4 },
{ 46648, 10, -4 },
{ 103609, 10, -4 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 9741, 10, -3 },
{ 119809, 10, -4 },
{ 97409, 10, -4 },
{ 123359, 10, -4 },
{ 123359, 10, -4 },
{ 119436, 10, -4 },
{ 112533, 10, -4 },
{ 93565, 10, -4 },
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{ 123654, 10, -4 },
{ 87829, 10, -4 },
{ 83843, 10, -4 },
{ 97564, 10, -4 },
{ 104462, 10, -4 },
{ 9386, 10, -3 },
{ 9386, 10, -3 },
{ 112757, 10, -4 },
{ 119655, 10, -4 },
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{ 108359, 10, -4 },
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{ 108359, 10, -4 },
{ 70508, 10, -4 },
{ 66523, 10, -4 },
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{ 9386, 10, -3 },
{ 74749, 10, -4 },
{ 78734, 10, -4 },
{ 108359, 10, -4 },
{ 108359, 10, -4 },
{ 61848, 10, -4 },
{ 57863, 10, -4 },
{ 9386, 10, -3 },
{ 9386, 10, -3 },
{ 66089, 10, -4 },
{ 70074, 10, -4 },
{ 108359, 10, -4 },
{ 108359, 10, -4 },
{ 53188, 10, -4 },
{ 49202, 10, -4 },
{ 9386, 10, -3 },
{ 9386, 10, -3 },
{ 57429, 10, -4 },
{ 61414, 10, -4 },
{ 108359, 10, -4 },
{ 108359, 10, -4 },
{ 44527, 10, -4 },
{ 40542, 10, -4 },
{ 9386, 10, -3 },
{ 9386, 10, -3 },
{ 40448, 10, -4 },
{ 46648, 10, -4 },
{ 52848, 10, -4 },
{ 108979, 10, -4 },
{ 106709, 10, -4 },
{ 9824, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 9631, 10, -4 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ 119, 10, -2 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
5,
6,
7,
8
},
aid2 {
11,
13,
12,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 712, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 35
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C38000000000000000000000000000000000000003060
00000000000000C00000001A00000800000F008080000208000002000800009008000000000000
0000000100000000001200000000400004000000000188C8E08F80000000000000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-didodecyldecalin-1-carboxylic acid;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-didodecyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1
-carboxylic acid;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-didodecyl-3,4,4a,5,6,7,8,8a-octahydro-2<
I>H-naphthalene-1-carboxylic acid;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-didodecyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1
-carboxylic acid;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-didodecyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1
-carboxylic acid;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dilauryldecalin-1-carboxylic acid;myristic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H66O2.C14H28O2/c1-3-5-7-9-11-13-15-17-19-21-26
-32-29-28-31-25-22-23-27-33(31)35(32,34(36)37)30-24-20-18-16-14-12-10-8-6-4-2;
1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h31-33H,3-30H2,1-2H3,(H,36,37);2-13H2,1
H3,(H,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XTALFFRWHCFUEP-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "746.71521148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C49H94O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "747.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCC1CCC2CCCCC2C1(CCCCCCCCCCC
C)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCC1CCC2CCCCC2C1(CCCCCCCCCCC
C)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 746, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "746.71521148"
}
},
count {
heavy-atom 53,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}